FMO DATABASE

FMODB ID: 9MGM2

Calculation Name: 3AEV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3AEV

Chain ID: B

ChEMBL ID:

UniProt ID: O58655

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1928547.252563
FMO2-HF: Nuclear repulsion	1857033.93061
FMO2-HF: Total energy	-71513.321953
FMO2-MP2: Total energy	-71727.653967

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:26:ASP)

Summations of interaction energy for fragment #1(B:26:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-45.881	-40.516	2.82	-3.509	-4.676	0.017

Interaction energy analysis for fragmet #1(B:26:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.958 / q_NPA : -0.991

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	28	TRP	0	-0.030	-0.024	2.901	-11.852	-8.650	0.416	-1.599	-2.019	0.012
4	B	29	GLU	-1	-0.858	-0.930	2.392	31.947	33.453	2.400	-1.750	-2.157	0.005
5	B	30	GLU	-1	-0.926	-0.964	3.891	39.387	40.044	0.004	-0.160	-0.500	0.000
6	B	31	PHE	0	-0.047	-0.016	5.979	-6.652	-6.652	0.000	0.000	0.000	0.000
7	B	32	PHE	0	-0.063	-0.037	7.430	-3.591	-3.591	0.000	0.000	0.000	0.000
8	B	33	LYS	1	0.717	0.877	6.791	-38.368	-38.368	0.000	0.000	0.000	0.000
9	B	34	GLN	0	-0.011	-0.003	8.835	-2.544	-2.544	0.000	0.000	0.000	0.000
10	B	35	GLU	-1	-0.878	-0.958	10.350	28.356	28.356	0.000	0.000	0.000	0.000
11	B	36	GLU	-1	-0.804	-0.892	13.463	14.153	14.153	0.000	0.000	0.000	0.000
12	B	37	TYR	0	-0.075	-0.059	16.769	0.295	0.295	0.000	0.000	0.000	0.000
13	B	38	VAL	0	-0.008	0.000	18.885	-0.782	-0.782	0.000	0.000	0.000	0.000
14	B	39	LYS	1	0.850	0.912	22.353	-11.997	-11.997	0.000	0.000	0.000	0.000
15	B	40	ILE	0	-0.061	-0.018	25.154	-0.487	-0.487	0.000	0.000	0.000	0.000
16	B	41	PRO	0	-0.045	-0.023	27.963	0.009	0.009	0.000	0.000	0.000	0.000
17	B	42	LYN	0	0.160	0.061	30.109	0.041	0.041	0.000	0.000	0.000	0.000
18	B	43	ASP	-1	-0.869	-0.906	31.356	9.117	9.117	0.000	0.000	0.000	0.000
19	B	44	ARG	1	0.776	0.890	30.427	-9.407	-9.407	0.000	0.000	0.000	0.000
20	B	45	ILE	0	0.061	0.056	26.353	0.197	0.197	0.000	0.000	0.000	0.000
21	B	46	ALA	0	0.011	0.001	27.960	0.221	0.221	0.000	0.000	0.000	0.000
22	B	47	VAL	0	-0.068	-0.027	30.168	-0.030	-0.030	0.000	0.000	0.000	0.000
23	B	48	LEU	0	0.042	0.020	23.587	-0.031	-0.031	0.000	0.000	0.000	0.000
24	B	49	ILE	0	0.038	0.031	24.307	0.354	0.354	0.000	0.000	0.000	0.000
25	B	50	GLY	0	0.045	0.024	26.074	0.051	0.051	0.000	0.000	0.000	0.000
26	B	51	LYS	1	0.979	0.968	28.626	-8.568	-8.568	0.000	0.000	0.000	0.000
27	B	52	LYS	1	0.960	0.975	28.271	-9.888	-9.888	0.000	0.000	0.000	0.000
28	B	53	GLY	0	0.057	0.030	24.634	0.348	0.348	0.000	0.000	0.000	0.000
29	B	54	GLN	0	-0.076	-0.043	24.264	0.303	0.303	0.000	0.000	0.000	0.000
30	B	55	THR	0	-0.006	0.006	25.688	-0.006	-0.006	0.000	0.000	0.000	0.000
31	B	56	LYS	1	0.828	0.902	17.939	-15.680	-15.680	0.000	0.000	0.000	0.000
32	B	57	LYS	1	0.936	0.970	20.866	-12.268	-12.268	0.000	0.000	0.000	0.000
33	B	58	GLU	-1	-0.819	-0.886	21.828	11.136	11.136	0.000	0.000	0.000	0.000
34	B	59	ILE	0	0.011	0.005	21.415	-0.024	-0.024	0.000	0.000	0.000	0.000
35	B	60	GLU	-1	-0.774	-0.837	17.033	16.283	16.283	0.000	0.000	0.000	0.000
36	B	61	LYS	1	0.892	0.933	18.864	-11.469	-11.469	0.000	0.000	0.000	0.000
37	B	62	ARG	1	0.813	0.888	20.710	-10.694	-10.694	0.000	0.000	0.000	0.000
38	B	63	THR	0	-0.015	-0.010	19.452	0.020	0.020	0.000	0.000	0.000	0.000
39	B	64	LYS	1	0.832	0.907	15.625	-14.874	-14.874	0.000	0.000	0.000	0.000
40	B	65	THR	0	-0.014	0.013	14.628	1.155	1.155	0.000	0.000	0.000	0.000
41	B	66	LYS	1	0.887	0.950	10.214	-25.103	-25.103	0.000	0.000	0.000	0.000
42	B	67	ILE	0	-0.018	-0.016	14.446	0.143	0.143	0.000	0.000	0.000	0.000
43	B	68	THR	0	-0.006	-0.009	14.866	0.275	0.275	0.000	0.000	0.000	0.000
44	B	69	ILE	0	-0.018	-0.019	17.310	-0.316	-0.316	0.000	0.000	0.000	0.000
45	B	70	ASP	-1	-0.787	-0.871	20.696	13.777	13.777	0.000	0.000	0.000	0.000
46	B	71	SER	0	-0.071	-0.068	22.360	-0.369	-0.369	0.000	0.000	0.000	0.000
47	B	72	GLU	-1	-0.941	-0.945	25.585	10.313	10.313	0.000	0.000	0.000	0.000
48	B	73	THR	0	-0.069	-0.063	23.972	-0.468	-0.468	0.000	0.000	0.000	0.000
49	B	74	GLY	0	0.017	0.000	25.834	-0.323	-0.323	0.000	0.000	0.000	0.000
50	B	75	GLU	-1	-0.812	-0.845	21.092	13.844	13.844	0.000	0.000	0.000	0.000
51	B	76	VAL	0	-0.026	-0.025	20.065	0.057	0.057	0.000	0.000	0.000	0.000
52	B	77	TRP	0	0.060	0.031	14.889	-0.312	-0.312	0.000	0.000	0.000	0.000
53	B	78	ILE	0	-0.063	-0.035	16.204	-0.204	-0.204	0.000	0.000	0.000	0.000
54	B	79	THR	0	0.040	0.014	10.757	0.357	0.357	0.000	0.000	0.000	0.000
55	B	80	SER	0	0.051	0.029	10.039	-1.338	-1.338	0.000	0.000	0.000	0.000
56	B	81	THR	0	-0.059	-0.038	9.358	1.371	1.371	0.000	0.000	0.000	0.000
57	B	82	LYS	1	0.912	0.930	7.973	-21.029	-21.029	0.000	0.000	0.000	0.000
58	B	83	GLU	-1	-0.800	-0.882	9.898	18.072	18.072	0.000	0.000	0.000	0.000
59	B	84	THR	0	-0.062	-0.041	12.885	-0.996	-0.996	0.000	0.000	0.000	0.000
60	B	85	GLU	-1	-0.867	-0.905	14.818	14.257	14.257	0.000	0.000	0.000	0.000
61	B	86	ASP	-1	-0.793	-0.884	17.830	12.620	12.620	0.000	0.000	0.000	0.000
62	B	87	PRO	0	0.028	-0.005	17.689	0.564	0.564	0.000	0.000	0.000	0.000
63	B	88	LEU	0	0.022	0.007	18.545	0.437	0.437	0.000	0.000	0.000	0.000
64	B	89	ALA	0	-0.021	-0.001	17.807	-0.244	-0.244	0.000	0.000	0.000	0.000
65	B	90	VAL	0	0.030	0.007	14.633	-0.386	-0.386	0.000	0.000	0.000	0.000
66	B	91	TRP	0	-0.013	-0.007	16.624	-0.483	-0.483	0.000	0.000	0.000	0.000
67	B	92	LYS	1	0.891	0.948	21.107	-12.346	-12.346	0.000	0.000	0.000	0.000
68	B	93	ALA	0	-0.008	-0.003	19.588	-0.505	-0.505	0.000	0.000	0.000	0.000
69	B	94	ARG	1	0.790	0.879	20.204	-13.666	-13.666	0.000	0.000	0.000	0.000
70	B	95	ASP	-1	-0.776	-0.880	21.979	11.568	11.568	0.000	0.000	0.000	0.000
71	B	96	ILE	0	-0.021	-0.018	24.398	-0.568	-0.568	0.000	0.000	0.000	0.000
72	B	97	VAL	0	-0.007	-0.006	21.838	-0.471	-0.471	0.000	0.000	0.000	0.000
73	B	98	LEU	0	0.009	0.012	25.213	-0.482	-0.482	0.000	0.000	0.000	0.000
74	B	99	ALA	0	-0.005	-0.007	27.464	-0.472	-0.472	0.000	0.000	0.000	0.000
75	B	100	ILE	0	-0.035	-0.015	27.038	-0.425	-0.425	0.000	0.000	0.000	0.000
76	B	101	GLY	0	0.046	0.024	28.944	-0.299	-0.299	0.000	0.000	0.000	0.000
77	B	102	ARG	1	0.825	0.898	30.006	-9.619	-9.619	0.000	0.000	0.000	0.000
78	B	103	GLY	0	0.020	0.020	33.212	-0.339	-0.339	0.000	0.000	0.000	0.000
79	B	104	PHE	0	-0.027	-0.012	32.994	-0.238	-0.238	0.000	0.000	0.000	0.000
80	B	105	SER	0	0.024	0.005	33.316	0.207	0.207	0.000	0.000	0.000	0.000
81	B	106	PRO	0	0.061	0.002	28.994	-0.010	-0.010	0.000	0.000	0.000	0.000
82	B	107	GLU	-1	-0.954	-0.963	30.714	8.467	8.467	0.000	0.000	0.000	0.000
83	B	108	ARG	1	0.859	0.902	33.096	-8.037	-8.037	0.000	0.000	0.000	0.000
84	B	109	ALA	0	-0.008	0.002	29.567	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	110	PHE	0	0.020	-0.010	25.351	0.182	0.182	0.000	0.000	0.000	0.000
86	B	111	ARG	1	0.757	0.869	29.762	-8.261	-8.261	0.000	0.000	0.000	0.000
87	B	112	LEU	0	-0.022	-0.007	27.871	-0.063	-0.063	0.000	0.000	0.000	0.000
88	B	113	LEU	0	-0.029	-0.008	24.726	0.355	0.355	0.000	0.000	0.000	0.000
89	B	114	ASN	0	-0.067	-0.036	27.608	0.262	0.262	0.000	0.000	0.000	0.000
90	B	115	GLU	-1	-0.861	-0.927	28.760	10.450	10.450	0.000	0.000	0.000	0.000
91	B	116	GLY	0	-0.030	-0.008	30.678	-0.343	-0.343	0.000	0.000	0.000	0.000
92	B	117	GLU	-1	-0.877	-0.937	31.554	8.317	8.317	0.000	0.000	0.000	0.000
93	B	118	TYR	0	0.030	0.007	29.181	0.206	0.206	0.000	0.000	0.000	0.000
94	B	119	LEU	0	-0.012	-0.016	28.531	-0.329	-0.329	0.000	0.000	0.000	0.000
95	B	120	GLU	-1	-0.787	-0.880	31.683	8.848	8.848	0.000	0.000	0.000	0.000
96	B	121	ILE	0	-0.039	-0.038	30.209	-0.124	-0.124	0.000	0.000	0.000	0.000
97	B	122	ILE	0	0.010	0.022	34.608	-0.039	-0.039	0.000	0.000	0.000	0.000
98	B	123	ASN	0	0.002	-0.016	35.716	0.043	0.043	0.000	0.000	0.000	0.000
99	B	124	LEU	0	-0.034	-0.029	38.716	-0.202	-0.202	0.000	0.000	0.000	0.000
100	B	125	THR	0	-0.061	-0.072	40.451	-0.154	-0.154	0.000	0.000	0.000	0.000
101	B	126	ASP	-1	-0.811	-0.866	38.738	8.000	8.000	0.000	0.000	0.000	0.000
102	B	127	ILE	0	-0.036	-0.007	42.350	-0.094	-0.094	0.000	0.000	0.000	0.000
103	B	128	ILE	0	-0.076	-0.039	45.322	-0.151	-0.151	0.000	0.000	0.000	0.000
104	B	129	ILE	0	0.054	0.029	46.683	-0.141	-0.141	0.000	0.000	0.000	0.000
105	B	130	GLY	0	-0.009	-0.004	48.713	-0.078	-0.078	0.000	0.000	0.000	0.000
106	B	131	ASN	0	0.006	0.008	50.224	-0.167	-0.167	0.000	0.000	0.000	0.000
107	B	132	GLU	-1	-0.747	-0.846	52.788	5.551	5.551	0.000	0.000	0.000	0.000
108	B	133	LYS	1	0.895	0.944	52.387	-5.390	-5.390	0.000	0.000	0.000	0.000
109	B	134	ASN	0	0.019	-0.014	50.493	0.030	0.030	0.000	0.000	0.000	0.000
110	B	135	ALA	0	0.018	0.016	50.171	0.011	0.011	0.000	0.000	0.000	0.000
111	B	136	LEU	0	0.075	0.045	42.755	0.010	0.010	0.000	0.000	0.000	0.000
112	B	137	PRO	0	-0.035	-0.029	46.996	0.037	0.037	0.000	0.000	0.000	0.000
113	B	138	ARG	1	0.877	0.931	48.270	-5.853	-5.853	0.000	0.000	0.000	0.000
114	B	139	VAL	0	0.028	0.019	46.432	-0.062	-0.062	0.000	0.000	0.000	0.000
115	B	140	ARG	1	0.939	0.964	42.860	-7.195	-7.195	0.000	0.000	0.000	0.000
116	B	141	GLY	0	0.010	0.008	46.565	0.003	0.003	0.000	0.000	0.000	0.000
117	B	142	ARG	1	0.774	0.877	49.838	-6.110	-6.110	0.000	0.000	0.000	0.000
118	B	143	ILE	0	0.052	0.034	44.469	-0.068	-0.068	0.000	0.000	0.000	0.000
119	B	144	ILE	0	0.003	0.008	44.702	0.017	0.017	0.000	0.000	0.000	0.000
120	B	145	GLY	0	0.032	0.019	47.621	-0.065	-0.065	0.000	0.000	0.000	0.000
121	B	146	ARG	1	0.963	0.962	51.123	-5.562	-5.562	0.000	0.000	0.000	0.000
122	B	147	LYS	1	0.968	0.970	51.570	-5.679	-5.679	0.000	0.000	0.000	0.000
123	B	148	GLY	0	0.051	0.039	48.406	0.051	0.051	0.000	0.000	0.000	0.000
124	B	149	ARG	1	0.908	0.955	48.695	-5.759	-5.759	0.000	0.000	0.000	0.000
125	B	150	THR	0	0.027	0.014	49.257	-0.069	-0.069	0.000	0.000	0.000	0.000
126	B	151	ARG	1	0.879	0.934	42.399	-7.149	-7.149	0.000	0.000	0.000	0.000
127	B	152	GLN	0	0.055	0.040	46.040	-0.046	-0.046	0.000	0.000	0.000	0.000
128	B	153	ILE	0	-0.024	-0.006	47.645	0.018	0.018	0.000	0.000	0.000	0.000
129	B	154	ILE	0	0.023	0.005	44.385	0.004	0.004	0.000	0.000	0.000	0.000
130	B	155	GLU	-1	-0.751	-0.818	41.679	7.504	7.504	0.000	0.000	0.000	0.000
131	B	156	GLU	-1	-0.860	-0.933	44.714	6.406	6.406	0.000	0.000	0.000	0.000
132	B	157	MET	0	-0.049	-0.009	47.501	-0.039	-0.039	0.000	0.000	0.000	0.000
133	B	158	SER	0	-0.026	-0.018	43.647	0.043	0.043	0.000	0.000	0.000	0.000
134	B	159	GLY	0	0.028	0.014	43.074	0.079	0.079	0.000	0.000	0.000	0.000
135	B	160	ALA	0	0.016	0.027	39.628	0.202	0.202	0.000	0.000	0.000	0.000
136	B	161	SER	0	-0.070	-0.034	37.299	-0.091	-0.091	0.000	0.000	0.000	0.000
137	B	162	VAL	0	0.003	-0.008	38.153	0.154	0.154	0.000	0.000	0.000	0.000
138	B	163	SER	0	-0.052	-0.021	36.698	-0.153	-0.153	0.000	0.000	0.000	0.000
139	B	164	VAL	0	-0.021	-0.010	38.413	0.088	0.088	0.000	0.000	0.000	0.000
140	B	165	TYR	0	-0.043	-0.052	34.090	-0.109	-0.109	0.000	0.000	0.000	0.000
141	B	166	GLY	0	0.048	0.030	38.124	0.147	0.147	0.000	0.000	0.000	0.000
142	B	167	LYS	1	0.940	0.960	37.444	-8.510	-8.510	0.000	0.000	0.000	0.000
143	B	168	THR	0	0.051	0.046	35.178	0.056	0.056	0.000	0.000	0.000	0.000
144	B	169	VAL	0	-0.059	-0.037	38.457	-0.145	-0.145	0.000	0.000	0.000	0.000
145	B	170	ALA	0	0.022	0.032	34.219	0.060	0.060	0.000	0.000	0.000	0.000
146	B	171	ILE	0	-0.050	-0.040	35.585	-0.287	-0.287	0.000	0.000	0.000	0.000
147	B	172	ILE	0	0.044	0.019	32.046	0.249	0.249	0.000	0.000	0.000	0.000
148	B	173	GLY	0	0.051	0.024	34.762	-0.316	-0.316	0.000	0.000	0.000	0.000
149	B	174	ASN	0	0.091	0.063	35.081	0.146	0.146	0.000	0.000	0.000	0.000
150	B	175	PRO	0	0.051	0.003	35.300	-0.191	-0.191	0.000	0.000	0.000	0.000
151	B	176	ILE	0	0.016	0.016	37.754	-0.146	-0.146	0.000	0.000	0.000	0.000
152	B	177	GLN	0	0.011	0.010	39.227	0.010	0.010	0.000	0.000	0.000	0.000
153	B	178	ILE	0	0.014	0.006	35.009	-0.159	-0.159	0.000	0.000	0.000	0.000
154	B	179	GLU	-1	-0.730	-0.826	39.522	6.756	6.756	0.000	0.000	0.000	0.000
155	B	180	ILE	0	-0.006	0.011	42.377	-0.116	-0.116	0.000	0.000	0.000	0.000
156	B	181	ALA	0	0.003	-0.010	41.575	-0.141	-0.141	0.000	0.000	0.000	0.000
157	B	182	LYS	1	0.870	0.938	38.262	-8.176	-8.176	0.000	0.000	0.000	0.000
158	B	183	THR	0	-0.002	-0.022	42.635	-0.100	-0.100	0.000	0.000	0.000	0.000
159	B	184	ALA	0	-0.034	-0.017	46.070	-0.177	-0.177	0.000	0.000	0.000	0.000
160	B	185	ILE	0	-0.003	-0.012	41.830	-0.135	-0.135	0.000	0.000	0.000	0.000
161	B	186	GLU	-1	-0.878	-0.950	42.748	7.208	7.208	0.000	0.000	0.000	0.000
162	B	187	LYS	1	0.879	0.960	46.383	-6.343	-6.343	0.000	0.000	0.000	0.000
163	B	188	LEU	0	-0.027	-0.006	48.479	-0.146	-0.146	0.000	0.000	0.000	0.000
164	B	189	ALA	0	0.010	-0.004	46.400	-0.110	-0.110	0.000	0.000	0.000	0.000
165	B	190	ARG	1	0.939	0.974	48.195	-6.434	-6.434	0.000	0.000	0.000	0.000
166	B	191	GLY	0	0.013	0.018	50.999	-0.114	-0.114	0.000	0.000	0.000	0.000
167	B	192	SER	0	-0.015	-0.007	52.900	-0.138	-0.138	0.000	0.000	0.000	0.000
168	B	193	PRO	0	0.018	0.023	54.802	0.067	0.067	0.000	0.000	0.000	0.000
169	B	194	HIS	0	0.034	0.006	52.175	-0.100	-0.100	0.000	0.000	0.000	0.000
170	B	195	GLY	0	0.022	0.018	55.488	0.041	0.041	0.000	0.000	0.000	0.000
171	B	196	SER	0	-0.079	-0.055	56.516	-0.002	-0.002	0.000	0.000	0.000	0.000
172	B	197	VAL	0	0.013	0.008	50.595	0.038	0.038	0.000	0.000	0.000	0.000
173	B	198	TYR	0	-0.025	-0.031	52.272	0.037	0.037	0.000	0.000	0.000	0.000
174	B	199	ARG	1	1.041	1.019	54.448	-5.242	-5.242	0.000	0.000	0.000	0.000
175	B	200	TYR	0	-0.074	-0.049	47.864	-0.104	-0.104	0.000	0.000	0.000	0.000
176	B	201	LEU	0	0.030	0.013	48.411	0.055	0.055	0.000	0.000	0.000	0.000
177	B	202	GLU	-1	-0.885	-0.954	51.706	5.751	5.751	0.000	0.000	0.000	0.000
178	B	203	ARG	1	0.769	0.857	53.415	-5.828	-5.828	0.000	0.000	0.000	0.000
179	B	204	ARG	1	0.801	0.874	46.396	-6.583	-6.583	0.000	0.000	0.000	0.000
180	B	205	LYS	1	0.848	0.912	49.473	-6.210	-6.210	0.000	0.000	0.000	0.000
181	B	206	LYS	1	0.934	0.969	51.276	-5.347	-5.347	0.000	0.000	0.000	0.000
182	B	207	ASP	-1	-0.826	-0.853	50.889	5.943	5.943	0.000	0.000	0.000	0.000
183	B	208	LEU	0	-0.001	0.000	47.595	0.105	0.105	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:26:ASP)